3-(3-ethyl-1,4-dithian-2-yl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole

C14H23N3OS2 — CID 106743595

IUPAC3-(3-ethyl-1,4-dithian-2-yl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
SMILESCCC1SCCSC1c1noc(C2CCNC(C)C2)n1
InChIInChI=1S/C14H23N3OS2/c1-3-11-12(20-7-6-19-11)13-16-14(18-17-13)10-4-5-15-9(2)8-10/h9-12,15H,3-8H2,1-2H3
InChIKeyYYGTVRMCLODYTP-UHFFFAOYSA-N
MW313.49 g/mol
LogP3.22
Rot. Bonds3

About 3-(3-ethyl-1,4-dithian-2-yl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole

3-(3-ethyl-1,4-dithian-2-yl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole (PubChem CID 106743595) has the molecular formula C14H23N3OS2 and a molecular weight of 313.49 g/mol. Its IUPAC name is 3-(3-ethyl-1,4-dithian-2-yl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-ethyl-1,4-dithian-2-yl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
PubChem CID106743595
Molecular FormulaC14H23N3OS2
Molecular Weight313.49 g/mol
Exact Mass313.13
IUPAC Name3-(3-ethyl-1,4-dithian-2-yl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
SMILESCCC1SCCSC1c1noc(C2CCNC(C)C2)n1
InChIInChI=1S/C14H23N3OS2/c1-3-11-12(20-7-6-19-11)13-16-14(18-17-13)10-4-5-15-9(2)8-10/h9-12,15H,3-8H2,1-2H3
InChIKeyYYGTVRMCLODYTP-UHFFFAOYSA-N
XLogP3.22
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3-ethyl-1,4-dithian-2-yl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole with MolForge

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Related Compounds

4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 115385201
3-(3-ethyl-1,4-dithian-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
CID 103467098
3-(1-methoxypropyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743655
3-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
CID 115385343
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115385268
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115389024
cis-(1S,3R)-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 114173548
3-(tert-butylsulfanylmethyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743452
N-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 113299158
3-(3-methylbutyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743345
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 115385296
(1R)-1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565505

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-1,4-dithian-2-yl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-ethyl-1,4-dithian-2-yl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole (CID 106743595) is 3-(3-ethyl-1,4-dithian-2-yl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-ethyl-1,4-dithian-2-yl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-ethyl-1,4-dithian-2-yl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole is CCC1SCCSC1c1noc(C2CCNC(C)C2)n1.
What is the InChIKey of 3-(3-ethyl-1,4-dithian-2-yl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole?
The InChIKey is YYGTVRMCLODYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS2/c1-3-11-12(20-7-6-19-11)13-16-14(18-17-13)10-4-5-15-9(2)8-10/h9-12,15H,3-8H2,1-2H3.
What are the key properties of 3-(3-ethyl-1,4-dithian-2-yl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole?
3-(3-ethyl-1,4-dithian-2-yl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole has a molecular weight of 313.49 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-1,4-dithian-2-yl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 106743595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).